(3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene

C9H15ClO — CID 24973076

IUPAC(3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene
SMILESC=C/C(C)=C/C(CCl)OCC
InChIInChI=1S/C9H15ClO/c1-4-8(3)6-9(7-10)11-5-2/h4,6,9H,1,5,7H2,2-3H3/b8-6+
InChIKeyRLICDNHFKKPNMO-SOFGYWHQSA-N
MW174.67 g/mol
LogP2.76
Rot. Bonds5

About (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene

(3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene (PubChem CID 24973076) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene
PubChem CID24973076
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name(3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene
SMILESC=C/C(C)=C/C(CCl)OCC
InChIInChI=1S/C9H15ClO/c1-4-8(3)6-9(7-10)11-5-2/h4,6,9H,1,5,7H2,2-3H3/b8-6+
InChIKeyRLICDNHFKKPNMO-SOFGYWHQSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene?
The IUPAC name of (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene (CID 24973076) is (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene.
What is the SMILES notation for (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene?
The canonical SMILES for (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene is C=C/C(C)=C/C(CCl)OCC.
What is the InChIKey of (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene?
The InChIKey is RLICDNHFKKPNMO-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H15ClO/c1-4-8(3)6-9(7-10)11-5-2/h4,6,9H,1,5,7H2,2-3H3/b8-6+.
What are the key properties of (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene?
(3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene has a molecular weight of 174.67 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-5-ethoxy-3-methylhexa-1,3-diene is sourced from PubChem (CID 24973076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).